CID 146684757

Mc-rf

Structural Information

Molecular Formula
C52H72N10O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)C)CC2=CC=CC=C2)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C52H72N10O12/c1-29(26-30(2)41(74-8)28-36-18-13-10-14-19-36)21-22-37-31(3)44(64)59-39(50(70)71)23-24-42(63)62(7)34(6)47(67)56-33(5)46(66)58-38(20-15-25-55-52(53)54)48(68)61-43(51(72)73)32(4)45(65)60-40(49(69)57-37)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,30-33,37-41,43H,6,15,20,23-25,27-28H2,1-5,7-8H3,(H,56,67)(H,57,69)(H,58,66)(H,59,64)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,53,54,55)/b22-21+,29-26+/t30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1
InChIKey
IDRFLSYJDPQZQQ-POWPIGGBSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-benzyl-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1028.5331 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.5404 310.8
[M+Na]+ 1051.5223 311.4
[M-H]- 1027.5258 301.8
[M+NH4]+ 1046.5669 307.1
[M+K]+ 1067.4963 287.4
[M+H-H2O]+ 1011.5304 275.9
[M+HCOO]- 1073.5313 307.0
[M+CH3COO]- 1087.5470 309.0
[M+Na-2H]- 1049.5078 321.0
[M]+ 1028.5326 323.5
[M]- 1028.5336 323.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.